#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007007
loop_
_publ_author_name
'Llewellyn, Simon A.'
'Green, Malcolm L. H.'
'Green, Jennifer C.'
'Cowley, Andrew R.'
_publ_section_title
;
 Migratory insertion in N-heterocyclic carbene-containing Fe carbonyl
 complexes: an experimental and theoretical study.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2535
_journal_page_last               2541
_journal_paper_doi               10.1039/b516328e
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H32 Fe N2 O '
_chemical_formula_sum            'C28 H32 Fe N2 O'
_chemical_formula_weight         468.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.0569(2)
_cell_length_b                   17.5875(2)
_cell_length_c                   32.3450(4)
_cell_measurement_reflns_used    69648
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     9703.1(2)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            69648
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         5.126
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' orange-red '
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details 'Flack, 9185 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.008(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         13415
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.020393
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.406 0.0650 0.136
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0807
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0402
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                13415
_reflns_number_total             20933
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b516328e.txt
_cod_data_source_block           arc1012
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C28 H32 Fe N2 O '
_cod_database_code               7007007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Fe1 Fe 0.42960(3) 0.77672(3) 0.494184(15) 0.0208 1.0000 Uani D
C1 C 0.4140(2) 0.75634(19) 0.55252(11) 0.0201 1.0000 Uani .
N1 N 0.36596(19) 0.79085(18) 0.58109(9) 0.0273 1.0000 Uani .
C2 C 0.3728(2) 0.7588(3) 0.62028(12) 0.0361 1.0000 Uani .
C3 C 0.4246(3) 0.7025(2) 0.61708(12) 0.0358 1.0000 Uani .
N2 N 0.44942(17) 0.70131(17) 0.57630(9) 0.0231 1.0000 Uani .
C4 C 0.3170(2) 0.8569(2) 0.57627(11) 0.0260 1.0000 Uani .
C5 C 0.3457(2) 0.9270(2) 0.58980(12) 0.0320 1.0000 Uani .
C6 C 0.2962(3) 0.9900(2) 0.58834(14) 0.0378 1.0000 Uani .
C7 C 0.2208(3) 0.9843(2) 0.57396(14) 0.0394 1.0000 Uani .
C8 C 0.1931(2) 0.9142(3) 0.56075(13) 0.0359 1.0000 Uani .
C9 C 0.2396(2) 0.8489(2) 0.56324(11) 0.0290 1.0000 Uani .
C10 C 0.4272(3) 0.9364(3) 0.60785(13) 0.0470 1.0000 Uani .
C11 C 0.1658(3) 1.0525(3) 0.5744(2) 0.0599 1.0000 Uani .
C12 C 0.2026(3) 0.7724(3) 0.55440(15) 0.0424 1.0000 Uani .
C13 C 0.5099(2) 0.6473(2) 0.56436(11) 0.0245 1.0000 Uani .
C14 C 0.4884(2) 0.5725(2) 0.55698(11) 0.0288 1.0000 Uani .
C15 C 0.5476(3) 0.5199(2) 0.54929(13) 0.0368 1.0000 Uani .
C16 C 0.6263(3) 0.5404(2) 0.54989(13) 0.0356 1.0000 Uani .
C17 C 0.6449(2) 0.6156(3) 0.55729(12) 0.0337 1.0000 Uani .
C18 C 0.5881(2) 0.6706(2) 0.56456(11) 0.0272 1.0000 Uani .
C19 C 0.4026(3) 0.5484(3) 0.55718(15) 0.0399 1.0000 Uani .
C20 C 0.6895(3) 0.4815(3) 0.54354(16) 0.0507 1.0000 Uani .
C21 C 0.6098(2) 0.7521(2) 0.57258(13) 0.0345 1.0000 Uani .
C22 C 0.3305(2) 0.7182(3) 0.47900(13) 0.0326 1.0000 Uani D
C23 C 0.4811(3) 0.8315(2) 0.44317(11) 0.0329 1.0000 Uani .
C24 C 0.5177(3) 0.8577(2) 0.47985(12) 0.0361 1.0000 Uani .
C25 C 0.4597(3) 0.8934(2) 0.50400(13) 0.0381 1.0000 Uani .
C26 C 0.3869(3) 0.8889(2) 0.48296(14) 0.0417 1.0000 Uani .
C27 C 0.4021(3) 0.8507(2) 0.44493(13) 0.0386 1.0000 Uani .
C28 C 0.4791(2) 0.6941(2) 0.48233(10) 0.0242 1.0000 Uani .
O1 O 0.50978(17) 0.64041(15) 0.46862(8) 0.0351 1.0000 Uani .
Fe2 Fe 0.42262(3) 0.23201(3) 0.505068(16) 0.0239 1.0000 Uani D
C29 C 0.4280(2) 0.2493(2) 0.44584(11) 0.0203 1.0000 Uani .
N3 N 0.47106(19) 0.21156(16) 0.41580(9) 0.0246 1.0000 Uani .
C30 C 0.4575(3) 0.2403(2) 0.37661(11) 0.0331 1.0000 Uani .
C31 C 0.4074(2) 0.2980(2) 0.38067(12) 0.0312 1.0000 Uani .
N4 N 0.38999(18) 0.30345(17) 0.42271(9) 0.0227 1.0000 Uani .
C32 C 0.5226(2) 0.14718(19) 0.42040(10) 0.0224 1.0000 Uani .
C33 C 0.4936(2) 0.0744(2) 0.41199(10) 0.0254 1.0000 Uani .
C34 C 0.5444(2) 0.0137(2) 0.41548(12) 0.0303 1.0000 Uani .
C35 C 0.6220(3) 0.0225(2) 0.42548(13) 0.0375 1.0000 Uani .
C36 C 0.6497(2) 0.0959(3) 0.43230(14) 0.0392 1.0000 Uani .
C37 C 0.6025(2) 0.1592(2) 0.42874(12) 0.0300 1.0000 Uani .
C38 C 0.4104(3) 0.0620(2) 0.39791(13) 0.0373 1.0000 Uani .
C39 C 0.6770(3) -0.0456(3) 0.42846(18) 0.0581 1.0000 Uani .
C40 C 0.6375(3) 0.2372(3) 0.43107(16) 0.0498 1.0000 Uani .
C41 C 0.3323(2) 0.3582(2) 0.43569(11) 0.0250 1.0000 Uani .
C42 C 0.3542(3) 0.4343(2) 0.44034(12) 0.0313 1.0000 Uani .
C43 C 0.2960(3) 0.4867(2) 0.44751(14) 0.0428 1.0000 Uani .
C44 C 0.2178(3) 0.4663(3) 0.44982(14) 0.0505 1.0000 Uani .
C45 C 0.1979(3) 0.3895(3) 0.44629(15) 0.0486 1.0000 Uani .
C46 C 0.2543(2) 0.3346(2) 0.43853(12) 0.0337 1.0000 Uani .
C47 C 0.4387(3) 0.4578(2) 0.43897(15) 0.0418 1.0000 Uani .
C48 C 0.1539(4) 0.5250(4) 0.4556(2) 0.0810 1.0000 Uani .
C49 C 0.2321(3) 0.2527(3) 0.43269(15) 0.0460 1.0000 Uani .
C50 C 0.5238(3) 0.2917(3) 0.51268(13) 0.0384 1.0000 Uani D
C51 C 0.3865(3) 0.1826(3) 0.56139(13) 0.0443 1.0000 Uani .
C52 C 0.3376(3) 0.1565(3) 0.52896(15) 0.0462 1.0000 Uani .
C53 C 0.3844(3) 0.1168(2) 0.50065(13) 0.0450 1.0000 Uani .
C54 C 0.4626(3) 0.1181(2) 0.51499(13) 0.0436 1.0000 Uani .
C55 C 0.4635(3) 0.1597(3) 0.55271(13) 0.0445 1.0000 Uani .
C56 C 0.3735(2) 0.3143(2) 0.51836(11) 0.0301 1.0000 Uani .
O2 O 0.3437(2) 0.36694(18) 0.53342(9) 0.0447 1.0000 Uani .
Fe3 Fe 0.52993(3) 0.15545(3) 0.254495(15) 0.0211 1.0000 Uani D
C57 C 0.51163(19) 0.15590(19) 0.19487(10) 0.0187 1.0000 Uani .
N5 N 0.55075(17) 0.19443(16) 0.16413(9) 0.0201 1.0000 Uani .
C58 C 0.5265(2) 0.1712(2) 0.12489(10) 0.0242 1.0000 Uani .
C59 C 0.4714(2) 0.1186(2) 0.13047(11) 0.0277 1.0000 Uani .
N6 N 0.46186(17) 0.11006(16) 0.17260(9) 0.0215 1.0000 Uani .
C60 C 0.6061(2) 0.25681(19) 0.16728(11) 0.0230 1.0000 Uani .
C61 C 0.6852(2) 0.2429(2) 0.15914(11) 0.0285 1.0000 Uani .
C62 C 0.7362(2) 0.3044(2) 0.16079(12) 0.0331 1.0000 Uani .
C63 C 0.7105(3) 0.3772(3) 0.16901(14) 0.0393 1.0000 Uani .
C64 C 0.6310(3) 0.3890(2) 0.17515(13) 0.0341 1.0000 Uani .
C65 C 0.5772(2) 0.3299(2) 0.17336(10) 0.0269 1.0000 Uani .
C66 C 0.7165(2) 0.1647(2) 0.14855(13) 0.0338 1.0000 Uani .
C67 C 0.7677(3) 0.4441(3) 0.17048(17) 0.0614 1.0000 Uani .
C68 C 0.4906(2) 0.3489(2) 0.17495(12) 0.0327 1.0000 Uani .
C69 C 0.4052(2) 0.0555(2) 0.18761(12) 0.0252 1.0000 Uani .
C70 C 0.3274(2) 0.0785(2) 0.19103(12) 0.0288 1.0000 Uani .
C71 C 0.2720(2) 0.0238(3) 0.20086(14) 0.0407 1.0000 Uani .
C72 C 0.2927(3) -0.0515(3) 0.20789(14) 0.0390 1.0000 Uani .
C73 C 0.3713(3) -0.0720(2) 0.20494(14) 0.0385 1.0000 Uani .
C74 C 0.4285(2) -0.0188(2) 0.19415(11) 0.0287 1.0000 Uani .
C75 C 0.3035(2) 0.1606(3) 0.18370(15) 0.0413 1.0000 Uani .
C76 C 0.2313(3) -0.1113(3) 0.21742(18) 0.0641 1.0000 Uani .
C77 C 0.5131(3) -0.0417(2) 0.18994(14) 0.0381 1.0000 Uani .
C78 C 0.4701(3) 0.2536(2) 0.26215(12) 0.0375 1.0000 Uani D
C79 C 0.5874(2) 0.1227(3) 0.30966(12) 0.0334 1.0000 Uani .
C80 C 0.6075(3) 0.0721(3) 0.27727(13) 0.0404 1.0000 Uani .
C81 C 0.6460(2) 0.1142(3) 0.24639(14) 0.0464 1.0000 Uani .
C82 C 0.6485(2) 0.1919(3) 0.25852(13) 0.0443 1.0000 Uani .
C83 C 0.6126(3) 0.1961(3) 0.29854(12) 0.0374 1.0000 Uani .
C84 C 0.4456(2) 0.1086(2) 0.26984(11) 0.0296 1.0000 Uani .
O3 O 0.3924(2) 0.0784(2) 0.28504(10) 0.0528 1.0000 Uani .
Fe4 Fe -0.01542(3) 0.16199(3) 0.246389(16) 0.0222 1.0000 Uani D
C85 C 0.00116(19) 0.1544(2) 0.30574(10) 0.0209 1.0000 Uani .
N7 N -0.03578(19) 0.10926(18) 0.33476(10) 0.0310 1.0000 Uani .
C86 C -0.0093(3) 0.1248(3) 0.37467(12) 0.0443 1.0000 Uani .
C87 C 0.0454(3) 0.1779(3) 0.37147(13) 0.0477 1.0000 Uani .
N8 N 0.05179(18) 0.19587(19) 0.33016(9) 0.0294 1.0000 Uani .
C88 C -0.0960(2) 0.0534(2) 0.32828(12) 0.0292 1.0000 Uani .
C89 C -0.1728(2) 0.0725(2) 0.33676(11) 0.0275 1.0000 Uani .
C90 C -0.2306(2) 0.0172(2) 0.33114(13) 0.0330 1.0000 Uani .
C91 C -0.2128(2) -0.0553(2) 0.31708(14) 0.0354 1.0000 Uani .
C92 C -0.1336(3) -0.0723(2) 0.30972(14) 0.0374 1.0000 Uani .
C93 C -0.0750(2) -0.0198(2) 0.31675(12) 0.0314 1.0000 Uani .
C94 C -0.1948(3) 0.1496(3) 0.35400(14) 0.0421 1.0000 Uani .
C95 C -0.2746(3) -0.1158(3) 0.31167(18) 0.0552 1.0000 Uani .
C96 C 0.0102(3) -0.0446(3) 0.31537(18) 0.0522 1.0000 Uani .
C97 C 0.1047(2) 0.2556(2) 0.31790(11) 0.0251 1.0000 Uani .
C98 C 0.1840(2) 0.2384(2) 0.31262(12) 0.0297 1.0000 Uani .
C99 C 0.2349(2) 0.2995(3) 0.30566(13) 0.0378 1.0000 Uani .
C100 C 0.2086(3) 0.3734(3) 0.30396(15) 0.0453 1.0000 Uani .
C101 C 0.1301(3) 0.3875(3) 0.30859(15) 0.0440 1.0000 Uani .
C102 C 0.0764(2) 0.3296(2) 0.31591(12) 0.0341 1.0000 Uani .
C103 C 0.2137(2) 0.1587(3) 0.31413(16) 0.0440 1.0000 Uani .
C104 C 0.2664(4) 0.4386(3) 0.2985(2) 0.0745 1.0000 Uani .
C105 C -0.0099(3) 0.3470(3) 0.32133(16) 0.0471 1.0000 Uani .
C106 C 0.0512(3) 0.0679(2) 0.23538(13) 0.0387 1.0000 Uani D
C107 C -0.0679(3) 0.1972(3) 0.19103(12) 0.0415 1.0000 Uani .
C108 C -0.0988(3) 0.2415(3) 0.22380(14) 0.0407 1.0000 Uani .
C109 C -0.1364(2) 0.1910(3) 0.25148(14) 0.0413 1.0000 Uani .
C110 C -0.1293(2) 0.1169(3) 0.23563(13) 0.0392 1.0000 Uani .
C111 C -0.0872(3) 0.1211(3) 0.19824(13) 0.0388 1.0000 Uani .
C112 C 0.0685(2) 0.2125(2) 0.23443(11) 0.0289 1.0000 Uani .
O4 O 0.12352(17) 0.24244(18) 0.22101(8) 0.0406 1.0000 Uani .
H1 H 0.2859(17) 0.7511(15) 0.4798(8) 0.022(10) 1.0000 Uiso D
H2 H 0.3191(14) 0.6772(16) 0.4976(9) 0.021(9) 1.0000 Uiso D
H3 H 0.3322(15) 0.6954(17) 0.4500(10) 0.037(12) 1.0000 Uiso D
H4 H 0.571(2) 0.2605(18) 0.5093(11) 0.072(17) 1.0000 Uiso D
H5 H 0.5289(16) 0.3125(18) 0.5391(11) 0.053(14) 1.0000 Uiso D
H6 H 0.5292(17) 0.338(2) 0.4927(11) 0.054(13) 1.0000 Uiso D
H7 H 0.5028(18) 0.2965(18) 0.2548(11) 0.052(13) 1.0000 Uiso D
H8 H 0.4519(19) 0.2636(16) 0.2907(11) 0.058(15) 1.0000 Uiso D
H9 H 0.425(2) 0.2590(14) 0.2468(10) 0.045(12) 1.0000 Uiso D
H10 H 0.0202(17) 0.0197(19) 0.2383(10) 0.053(14) 1.0000 Uiso D
H11 H 0.0971(18) 0.0630(14) 0.2532(10) 0.025(10) 1.0000 Uiso D
H12 H 0.071(2) 0.0663(17) 0.2075(12) 0.078(18) 1.0000 Uiso D
H21 H 0.3444 0.7749 0.6459 0.0433 1.0000 Uiso .
H31 H 0.4421 0.6677 0.6397 0.0429 1.0000 Uiso .
H61 H 0.3161 1.0405 0.5980 0.0454 1.0000 Uiso .
H81 H 0.1389 0.9103 0.5492 0.0431 1.0000 Uiso .
H101 H 0.4357 0.9908 0.6155 0.0564 1.0000 Uiso .
H102 H 0.4324 0.9038 0.6330 0.0564 1.0000 Uiso .
H103 H 0.4671 0.9206 0.5869 0.0564 1.0000 Uiso .
H111 H 0.1447 1.0600 0.6029 0.0719 1.0000 Uiso .
H112 H 0.1953 1.0991 0.5657 0.0719 1.0000 Uiso .
H113 H 0.1215 1.0434 0.5548 0.0719 1.0000 Uiso .
H121 H 0.1470 0.7798 0.5455 0.0509 1.0000 Uiso .
H122 H 0.2039 0.7404 0.5800 0.0509 1.0000 Uiso .
H123 H 0.2324 0.7463 0.5319 0.0509 1.0000 Uiso .
H151 H 0.5332 0.4660 0.5432 0.0442 1.0000 Uiso .
H171 H 0.7013 0.6310 0.5574 0.0404 1.0000 Uiso .
H191 H 0.3988 0.4927 0.5513 0.0479 1.0000 Uiso .
H192 H 0.3792 0.5593 0.5849 0.0479 1.0000 Uiso .
H193 H 0.3734 0.5774 0.5355 0.0479 1.0000 Uiso .
H201 H 0.6988 0.4535 0.5700 0.0609 1.0000 Uiso .
H202 H 0.7391 0.5071 0.5347 0.0609 1.0000 Uiso .
H203 H 0.6727 0.4447 0.5217 0.0609 1.0000 Uiso .
H211 H 0.6681 0.7578 0.5715 0.0414 1.0000 Uiso .
H212 H 0.5904 0.7675 0.6005 0.0414 1.0000 Uiso .
H213 H 0.5852 0.7853 0.5511 0.0414 1.0000 Uiso .
H231 H 0.5076 0.8039 0.4200 0.0395 1.0000 Uiso .
H241 H 0.5743 0.8520 0.4872 0.0433 1.0000 Uiso .
H251 H 0.4685 0.9178 0.5315 0.0457 1.0000 Uiso .
H261 H 0.3352 0.9086 0.4928 0.0501 1.0000 Uiso .
H271 H 0.3623 0.8395 0.4230 0.0464 1.0000 Uiso .
H301 H 0.4808 0.2213 0.3502 0.0397 1.0000 Uiso .
H311 H 0.3864 0.3310 0.3580 0.0375 1.0000 Uiso .
H341 H 0.5238 -0.0387 0.4105 0.0364 1.0000 Uiso .
H361 H 0.7060 0.1029 0.4401 0.0470 1.0000 Uiso .
H381 H 0.4011 0.0065 0.3936 0.0448 1.0000 Uiso .
H382 H 0.3734 0.0815 0.4194 0.0448 1.0000 Uiso .
H383 H 0.4014 0.0899 0.3714 0.0448 1.0000 Uiso .
H391 H 0.6972 -0.0586 0.4003 0.0697 1.0000 Uiso .
H392 H 0.7220 -0.0328 0.4470 0.0697 1.0000 Uiso .
H393 H 0.6479 -0.0902 0.4400 0.0697 1.0000 Uiso .
H401 H 0.6947 0.2332 0.4373 0.0598 1.0000 Uiso .
H402 H 0.6110 0.2668 0.4535 0.0598 1.0000 Uiso .
H403 H 0.6300 0.2638 0.4040 0.0598 1.0000 Uiso .
H431 H 0.3107 0.5414 0.4512 0.0514 1.0000 Uiso .
H451 H 0.1418 0.3738 0.4494 0.0583 1.0000 Uiso .
H471 H 0.4427 0.5141 0.4428 0.0501 1.0000 Uiso .
H472 H 0.4682 0.4314 0.4615 0.0501 1.0000 Uiso .
H473 H 0.4617 0.4435 0.4116 0.0501 1.0000 Uiso .
H481 H 0.1440 0.5515 0.4287 0.0972 1.0000 Uiso .
H482 H 0.1707 0.5630 0.4768 0.0972 1.0000 Uiso .
H483 H 0.1047 0.4993 0.4650 0.0972 1.0000 Uiso .
H491 H 0.1741 0.2470 0.4358 0.0552 1.0000 Uiso .
H492 H 0.2594 0.2209 0.4539 0.0552 1.0000 Uiso .
H493 H 0.2481 0.2357 0.4044 0.0552 1.0000 Uiso .
H511 H 0.3691 0.2122 0.5862 0.0532 1.0000 Uiso .
H521 H 0.2797 0.1649 0.5267 0.0554 1.0000 Uiso .
H531 H 0.3657 0.0919 0.4747 0.0540 1.0000 Uiso .
H541 H 0.5089 0.0942 0.5012 0.0523 1.0000 Uiso .
H551 H 0.5107 0.1707 0.5700 0.0534 1.0000 Uiso .
H581 H 0.5466 0.1905 0.0978 0.0291 1.0000 Uiso .
H591 H 0.4425 0.0906 0.1083 0.0333 1.0000 Uiso .
H621 H 0.7934 0.2956 0.1559 0.0397 1.0000 Uiso .
H641 H 0.6119 0.4417 0.1810 0.0409 1.0000 Uiso .
H661 H 0.7743 0.1678 0.1439 0.0406 1.0000 Uiso .
H662 H 0.7054 0.1290 0.1719 0.0406 1.0000 Uiso .
H663 H 0.6903 0.1458 0.1229 0.0406 1.0000 Uiso .
H671 H 0.7795 0.4613 0.1417 0.0737 1.0000 Uiso .
H672 H 0.8173 0.4278 0.1844 0.0737 1.0000 Uiso .
H673 H 0.7435 0.4869 0.1864 0.0737 1.0000 Uiso .
H681 H 0.4839 0.4047 0.1796 0.0392 1.0000 Uiso .
H682 H 0.4654 0.3202 0.1981 0.0392 1.0000 Uiso .
H683 H 0.4654 0.3342 0.1482 0.0392 1.0000 Uiso .
H711 H 0.2156 0.0389 0.2029 0.0488 1.0000 Uiso .
H731 H 0.3870 -0.1257 0.2106 0.0462 1.0000 Uiso .
H751 H 0.2456 0.1658 0.1876 0.0495 1.0000 Uiso .
H752 H 0.3314 0.1942 0.2038 0.0495 1.0000 Uiso .
H753 H 0.3179 0.1757 0.1549 0.0495 1.0000 Uiso .
H761 H 0.2054 -0.1277 0.1912 0.0770 1.0000 Uiso .
H762 H 0.2568 -0.1561 0.2308 0.0770 1.0000 Uiso .
H763 H 0.1910 -0.0895 0.2365 0.0770 1.0000 Uiso .
H771 H 0.5185 -0.0973 0.1958 0.0457 1.0000 Uiso .
H772 H 0.5456 -0.0122 0.2101 0.0457 1.0000 Uiso .
H773 H 0.5314 -0.0309 0.1612 0.0457 1.0000 Uiso .
H791 H 0.5600 0.1087 0.3359 0.0401 1.0000 Uiso .
H801 H 0.5964 0.0163 0.2765 0.0485 1.0000 Uiso .
H811 H 0.6679 0.0930 0.2202 0.0557 1.0000 Uiso .
H821 H 0.6710 0.2351 0.2423 0.0531 1.0000 Uiso .
H831 H 0.6064 0.2431 0.3156 0.0449 1.0000 Uiso .
H861 H -0.0280 0.1004 0.4008 0.0531 1.0000 Uiso .
H871 H 0.0763 0.2006 0.3947 0.0572 1.0000 Uiso .
H901 H -0.2864 0.0303 0.3374 0.0396 1.0000 Uiso .
H921 H -0.1194 -0.1239 0.2991 0.0449 1.0000 Uiso .
H941 H -0.2529 0.1522 0.3580 0.0506 1.0000 Uiso .
H942 H -0.1681 0.1574 0.3812 0.0506 1.0000 Uiso .
H943 H -0.1780 0.1902 0.3342 0.0506 1.0000 Uiso .
H951 H -0.2887 -0.1375 0.3393 0.0663 1.0000 Uiso .
H952 H -0.3223 -0.0930 0.2986 0.0663 1.0000 Uiso .
H953 H -0.2538 -0.1572 0.2935 0.0663 1.0000 Uiso .
H961 H 0.0132 -0.0990 0.3064 0.0627 1.0000 Uiso .
H962 H 0.0339 -0.0392 0.3435 0.0627 1.0000 Uiso .
H963 H 0.0395 -0.0120 0.2953 0.0627 1.0000 Uiso .
H991 H 0.2921 0.2891 0.3018 0.0454 1.0000 Uiso .
H1011 H 0.1109 0.4411 0.3067 0.0528 1.0000 Uiso .
H1031 H 0.2717 0.1585 0.3097 0.0528 1.0000 Uiso .
H1032 H 0.2015 0.1360 0.3418 0.0528 1.0000 Uiso .
H1033 H 0.1878 0.1280 0.2920 0.0528 1.0000 Uiso .
H1041 H 0.2910 0.4509 0.3257 0.0894 1.0000 Uiso .
H1042 H 0.2381 0.4843 0.2877 0.0894 1.0000 Uiso .
H1043 H 0.3081 0.4233 0.2784 0.0894 1.0000 Uiso .
H1051 H -0.0185 0.4030 0.3189 0.0566 1.0000 Uiso .
H1052 H -0.0274 0.3293 0.3492 0.0566 1.0000 Uiso .
H1053 H -0.0407 0.3200 0.2995 0.0566 1.0000 Uiso .
H1071 H -0.0375 0.2170 0.1669 0.0498 1.0000 Uiso .
H1081 H -0.0949 0.2980 0.2268 0.0489 1.0000 Uiso .
H1091 H -0.1633 0.2054 0.2778 0.0496 1.0000 Uiso .
H1101 H -0.1504 0.0695 0.2486 0.0470 1.0000 Uiso .
H1111 H -0.0734 0.0772 0.1800 0.0466 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Fe ' 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Fe1 . C22 . 91.57(15) yes
C1 . Fe1 . C23 . 154.90(15) yes
C22 . Fe1 . C23 . 112.87(17) yes
C1 . Fe1 . C24 . 115.71(15) yes
C22 . Fe1 . C24 . 150.85(17) yes
C23 . Fe1 . C24 . 39.21(15) yes
C1 . Fe1 . C25 . 93.77(15) yes
C22 . Fe1 . C25 . 136.00(19) yes
C23 . Fe1 . C25 . 64.98(15) yes
C24 . Fe1 . C25 . 38.58(16) yes
C1 . Fe1 . C26 . 106.84(16) yes
C22 . Fe1 . C26 . 98.20(19) yes
C23 . Fe1 . C26 . 65.55(17) yes
C24 . Fe1 . C26 . 65.42(18) yes
C25 . Fe1 . C26 . 38.80(18) yes
C1 . Fe1 . C27 . 144.93(17) yes
C22 . Fe1 . C27 . 86.85(17) yes
C23 . Fe1 . C27 . 38.56(18) yes
C24 . Fe1 . C27 . 65.07(17) yes
C25 . Fe1 . C27 . 64.79(17) yes
C1 . Fe1 . C28 . 97.34(15) yes
C22 . Fe1 . C28 . 85.80(18) yes
C23 . Fe1 . C28 . 90.38(16) yes
C24 . Fe1 . C28 . 99.82(17) yes
C25 . Fe1 . C28 . 136.38(18) yes
C26 . Fe1 . C27 . 39.25(17) yes
C26 . Fe1 . C28 . 155.32(16) yes
C27 . Fe1 . C28 . 117.44(17) yes
Fe1 . C1 . N1 . 130.8(3) yes
Fe1 . C1 . N2 . 127.9(3) yes
N1 . C1 . N2 . 101.3(3) yes
C1 . N1 . C2 . 112.5(3) yes
C1 . N1 . C4 . 129.0(3) yes
C2 . N1 . C4 . 118.3(3) yes
N1 . C2 . C3 . 106.6(3) yes
N1 . C2 . H21 . 126.676 no
C3 . C2 . H21 . 126.676 no
C2 . C3 . N2 . 106.7(3) yes
C2 . C3 . H31 . 126.626 no
N2 . C3 . H31 . 126.626 no
C1 . N2 . C3 . 112.8(3) yes
C1 . N2 . C13 . 128.5(3) yes
C3 . N2 . C13 . 118.6(3) yes
N1 . C4 . C5 . 118.4(3) yes
N1 . C4 . C9 . 120.0(3) yes
C5 . C4 . C9 . 121.1(4) yes
C4 . C5 . C6 . 118.6(4) yes
C4 . C5 . C10 . 122.5(4) yes
C6 . C5 . C10 . 118.8(4) yes
C5 . C6 . C7 . 121.4(4) yes
C5 . C6 . H61 . 119.318 no
C7 . C6 . H61 . 119.318 no
C6 . C7 . C8 . 119.3(4) yes
C6 . C7 . C11 . 121.1(4) yes
C8 . C7 . C11 . 119.6(4) yes
C7 . C8 . C9 . 121.3(4) yes
C7 . C8 . H81 . 119.353 no
C9 . C8 . H81 . 119.352 no
C4 . C9 . C8 . 118.2(4) yes
C4 . C9 . C12 . 122.9(4) yes
C8 . C9 . C12 . 118.9(4) yes
C5 . C10 . H101 . 109.467 no
C5 . C10 . H102 . 109.466 no
H101 . C10 . H102 . 109.476 no
C5 . C10 . H103 . 109.466 no
H101 . C10 . H103 . 109.475 no
H102 . C10 . H103 . 109.476 no
C7 . C11 . H111 . 109.466 no
C7 . C11 . H112 . 109.466 no
H111 . C11 . H112 . 109.475 no
C7 . C11 . H113 . 109.467 no
H111 . C11 . H113 . 109.476 no
H112 . C11 . H113 . 109.477 no
C9 . C12 . H121 . 109.466 no
C9 . C12 . H122 . 109.466 no
H121 . C12 . H122 . 109.476 no
C9 . C12 . H123 . 109.466 no
H121 . C12 . H123 . 109.476 no
H122 . C12 . H123 . 109.476 no
N2 . C13 . C14 . 118.6(3) yes
N2 . C13 . C18 . 119.0(3) yes
C14 . C13 . C18 . 122.1(4) yes
C13 . C14 . C15 . 118.0(4) yes
C13 . C14 . C19 . 121.1(4) yes
C15 . C14 . C19 . 120.9(4) yes
C14 . C15 . C16 . 121.8(4) yes
C14 . C15 . H151 . 119.102 no
C16 . C15 . H151 . 119.102 no
C15 . C16 . C17 . 118.2(4) yes
C15 . C16 . C20 . 120.7(4) yes
C17 . C16 . C20 . 121.1(4) yes
C16 . C17 . C18 . 122.5(4) yes
C16 . C17 . H171 . 118.758 no
C18 . C17 . H171 . 118.759 no
C13 . C18 . C17 . 117.4(4) yes
C13 . C18 . C21 . 121.0(4) yes
C17 . C18 . C21 . 121.6(4) yes
C14 . C19 . H191 . 109.467 no
C14 . C19 . H192 . 109.467 no
H191 . C19 . H192 . 109.476 no
C14 . C19 . H193 . 109.466 no
H191 . C19 . H193 . 109.475 no
H192 . C19 . H193 . 109.476 no
C16 . C20 . H201 . 109.467 no
C16 . C20 . H202 . 109.467 no
H201 . C20 . H202 . 109.476 no
C16 . C20 . H203 . 109.467 no
H201 . C20 . H203 . 109.475 no
H202 . C20 . H203 . 109.477 no
C18 . C21 . H211 . 109.467 no
C18 . C21 . H212 . 109.467 no
H211 . C21 . H212 . 109.475 no
C18 . C21 . H213 . 109.467 no
H211 . C21 . H213 . 109.475 no
H212 . C21 . H213 . 109.477 no
Fe1 . C22 . H1 . 110.3(14) no
Fe1 . C22 . H2 . 113.4(14) no
H1 . C22 . H2 . 106.0(16) no
Fe1 . C22 . H3 . 113.3(14) no
H1 . C22 . H3 . 106.7(16) no
H2 . C22 . H3 . 106.6(16) no
Fe1 . C23 . C24 . 71.1(2) yes
Fe1 . C23 . C27 . 71.0(2) yes
C24 . C23 . C27 . 108.2(4) yes
Fe1 . C23 . H231 . 123.639 no
C24 . C23 . H231 . 125.883 no
C27 . C23 . H231 . 125.883 no
Fe1 . C24 . C23 . 69.7(2) yes
Fe1 . C24 . C25 . 71.3(2) yes
C23 . C24 . C25 . 107.5(4) yes
Fe1 . C24 . H241 . 124.350 no
C23 . C24 . H241 . 126.253 no
C25 . C24 . H241 . 126.253 no
Fe1 . C25 . C24 . 70.1(2) yes
Fe1 . C25 . C26 . 70.4(2) yes
C24 . C25 . C26 . 108.9(4) yes
Fe1 . C25 . H251 . 125.536 no
C24 . C25 . H251 . 125.542 no
C26 . C25 . H251 . 125.542 no
Fe1 . C26 . C25 . 70.8(2) yes
Fe1 . C26 . C27 . 69.5(2) yes
C25 . C26 . C27 . 106.3(4) yes
Fe1 . C26 . H261 . 124.547 no
C25 . C26 . H261 . 126.848 no
C27 . C26 . H261 . 126.848 no
Fe1 . C27 . C23 . 70.4(2) yes
Fe1 . C27 . C26 . 71.3(2) yes
C23 . C27 . C26 . 109.0(4) yes
Fe1 . C27 . H271 . 124.376 no
C23 . C27 . H271 . 125.479 no
C26 . C27 . H271 . 125.479 no
Fe1 . C28 . O1 . 170.5(3) yes
C29 . Fe2 . C50 . 89.90(16) yes
C29 . Fe2 . C51 . 158.41(18) yes
C50 . Fe2 . C51 . 110.85(19) yes
C29 . Fe2 . C52 . 119.46(17) yes
C50 . Fe2 . C52 . 149.56(18) yes
C51 . Fe2 . C52 . 39.19(19) yes
C29 . Fe2 . C53 . 95.59(15) yes
C50 . Fe2 . C53 . 139.2(2) yes
C51 . Fe2 . C53 . 65.00(18) yes
C52 . Fe2 . C53 . 38.54(18) yes
C29 . Fe2 . C54 . 106.24(16) yes
C50 . Fe2 . C54 . 101.2(2) yes
C51 . Fe2 . C54 . 65.06(17) yes
C52 . Fe2 . C54 . 64.91(19) yes
C53 . Fe2 . C54 . 38.61(19) yes
C29 . Fe2 . C55 . 142.85(17) yes
C50 . Fe2 . C55 . 86.72(19) yes
C51 . Fe2 . C55 . 38.75(19) yes
C52 . Fe2 . C55 . 65.3(2) yes
C53 . Fe2 . C55 . 65.07(19) yes
C29 . Fe2 . C56 . 97.87(16) yes
C50 . Fe2 . C56 . 87.04(19) yes
C51 . Fe2 . C56 . 89.36(18) yes
C52 . Fe2 . C56 . 95.92(19) yes
C53 . Fe2 . C56 . 131.7(2) yes
C54 . Fe2 . C55 . 39.04(17) yes
C54 . Fe2 . C56 . 154.41(17) yes
C55 . Fe2 . C56 . 118.84(18) yes
Fe2 . C29 . N3 . 129.9(3) yes
Fe2 . C29 . N4 . 128.6(3) yes
N3 . C29 . N4 . 101.5(3) yes
C29 . N3 . C30 . 112.2(3) yes
C29 . N3 . C32 . 128.8(3) yes
C30 . N3 . C32 . 118.9(3) yes
N3 . C30 . C31 . 107.2(3) yes
N3 . C30 . H301 . 126.414 no
C31 . C30 . H301 . 126.414 no
C30 . C31 . N4 . 106.5(3) yes
C30 . C31 . H311 . 126.733 no
N4 . C31 . H311 . 126.733 no
C29 . N4 . C31 . 112.5(3) yes
C29 . N4 . C41 . 128.9(3) yes
C31 . N4 . C41 . 118.4(3) yes
N3 . C32 . C33 . 118.9(3) yes
N3 . C32 . C37 . 119.5(3) yes
C33 . C32 . C37 . 121.2(3) yes
C32 . C33 . C34 . 118.0(3) yes
C32 . C33 . C38 . 121.6(3) yes
C34 . C33 . C38 . 120.3(3) yes
C33 . C34 . C35 . 122.6(4) yes
C33 . C34 . H341 . 118.704 no
C35 . C34 . H341 . 118.704 no
C34 . C35 . C36 . 118.0(4) yes
C34 . C35 . C39 . 121.4(4) yes
C36 . C35 . C39 . 120.6(4) yes
C35 . C36 . C37 . 122.5(4) yes
C35 . C36 . H361 . 118.746 no
C37 . C36 . H361 . 118.746 no
C32 . C37 . C36 . 117.4(4) yes
C32 . C37 . C40 . 122.3(4) yes
C36 . C37 . C40 . 120.2(4) yes
C33 . C38 . H381 . 109.467 no
C33 . C38 . H382 . 109.467 no
H381 . C38 . H382 . 109.476 no
C33 . C38 . H383 . 109.466 no
H381 . C38 . H383 . 109.476 no
H382 . C38 . H383 . 109.475 no
C35 . C39 . H391 . 109.467 no
C35 . C39 . H392 . 109.467 no
H391 . C39 . H392 . 109.475 no
C35 . C39 . H393 . 109.467 no
H391 . C39 . H393 . 109.476 no
H392 . C39 . H393 . 109.476 no
C37 . C40 . H401 . 109.467 no
C37 . C40 . H402 . 109.466 no
H401 . C40 . H402 . 109.475 no
C37 . C40 . H403 . 109.467 no
H401 . C40 . H403 . 109.476 no
H402 . C40 . H403 . 109.476 no
N4 . C41 . C42 . 119.3(3) yes
N4 . C41 . C46 . 118.2(3) yes
C42 . C41 . C46 . 122.1(4) yes
C41 . C42 . C43 . 117.9(4) yes
C41 . C42 . C47 . 121.1(4) yes
C43 . C42 . C47 . 121.0(4) yes
C42 . C43 . C44 . 122.1(4) yes
C42 . C43 . H431 . 118.943 no
C44 . C43 . H431 . 118.943 no
C43 . C44 . C45 . 118.7(4) yes
C43 . C44 . C48 . 121.6(5) yes
C45 . C44 . C48 . 119.6(5) yes
C44 . C45 . C46 . 121.3(4) yes
C44 . C45 . H451 . 119.343 no
C46 . C45 . H451 . 119.342 no
C41 . C46 . C45 . 117.8(4) yes
C41 . C46 . C49 . 121.1(4) yes
C45 . C46 . C49 . 121.1(4) yes
C42 . C47 . H471 . 109.466 no
C42 . C47 . H472 . 109.466 no
H471 . C47 . H472 . 109.476 no
C42 . C47 . H473 . 109.466 no
H471 . C47 . H473 . 109.476 no
H472 . C47 . H473 . 109.477 no
C44 . C48 . H481 . 109.466 no
C44 . C48 . H482 . 109.466 no
H481 . C48 . H482 . 109.475 no
C44 . C48 . H483 . 109.467 no
H481 . C48 . H483 . 109.476 no
H482 . C48 . H483 . 109.476 no
C46 . C49 . H491 . 109.467 no
C46 . C49 . H492 . 109.467 no
H491 . C49 . H492 . 109.476 no
C46 . C49 . H493 . 109.467 no
H491 . C49 . H493 . 109.475 no
H492 . C49 . H493 . 109.476 no
Fe2 . C50 . H4 . 113.0(15) no
Fe2 . C50 . H5 . 113.0(15) no
H4 . C50 . H5 . 104.3(17) no
Fe2 . C50 . H6 . 113.6(14) no
H4 . C50 . H6 . 107.2(17) no
H5 . C50 . H6 . 104.9(17) no
Fe2 . C51 . C52 . 70.5(2) yes
Fe2 . C51 . C55 . 70.8(3) yes
C52 . C51 . C55 . 108.1(4) yes
Fe2 . C51 . H511 . 124.317 no
C52 . C51 . H511 . 125.962 no
C55 . C51 . H511 . 125.962 no
Fe2 . C52 . C51 . 70.3(3) yes
Fe2 . C52 . C53 . 71.5(2) yes
C51 . C52 . C53 . 108.0(4) yes
Fe2 . C52 . H521 . 123.847 no
C51 . C52 . H521 . 125.992 no
C53 . C52 . H521 . 125.991 no
Fe2 . C53 . C52 . 70.0(3) yes
Fe2 . C53 . C54 . 71.0(2) yes
C52 . C53 . C54 . 108.4(4) yes
Fe2 . C53 . H531 . 124.839 no
C52 . C53 . H531 . 125.788 no
C54 . C53 . H531 . 125.788 no
Fe2 . C54 . C53 . 70.4(2) yes
Fe2 . C54 . C55 . 69.6(2) yes
C53 . C54 . C55 . 107.4(4) yes
Fe2 . C54 . H541 . 125.324 no
C53 . C54 . H541 . 126.288 no
C55 . C54 . H541 . 126.288 no
Fe2 . C55 . C51 . 70.4(3) yes
Fe2 . C55 . C54 . 71.4(2) yes
C51 . C55 . C54 . 108.1(4) yes
Fe2 . C55 . H551 . 123.842 no
C51 . C55 . H551 . 125.974 no
C54 . C55 . H551 . 125.974 no
Fe2 . C56 . O2 . 169.6(3) yes
C57 . Fe3 . C78 . 92.12(15) yes
C57 . Fe3 . C79 . 155.17(15) yes
C78 . Fe3 . C79 . 111.29(16) yes
C57 . Fe3 . C80 . 116.62(15) yes
C78 . Fe3 . C80 . 150.27(17) yes
C79 . Fe3 . C80 . 39.19(16) yes
C57 . Fe3 . C81 . 91.63(15) yes
C78 . Fe3 . C81 . 141.0(2) yes
C79 . Fe3 . C81 . 65.12(16) yes
C80 . Fe3 . C81 . 38.79(18) yes
C57 . Fe3 . C82 . 102.19(15) yes
C78 . Fe3 . C82 . 102.4(2) yes
C79 . Fe3 . C82 . 65.76(16) yes
C80 . Fe3 . C82 . 65.8(2) yes
C81 . Fe3 . C82 . 39.09(19) yes
C57 . Fe3 . C83 . 139.94(15) yes
C78 . Fe3 . C83 . 88.01(18) yes
C79 . Fe3 . C83 . 38.73(17) yes
C80 . Fe3 . C83 . 65.40(18) yes
C81 . Fe3 . C83 . 65.17(18) yes
C57 . Fe3 . C84 . 98.76(16) yes
C78 . Fe3 . C84 . 87.25(19) yes
C79 . Fe3 . C84 . 90.79(17) yes
C80 . Fe3 . C84 . 95.20(19) yes
C81 . Fe3 . C84 . 130.3(2) yes
C82 . Fe3 . C83 . 39.41(16) yes
C82 . Fe3 . C84 . 156.48(17) yes
C83 . Fe3 . C84 . 121.24(17) yes
Fe3 . C57 . N5 . 129.6(2) yes
Fe3 . C57 . N6 . 127.8(2) yes
N5 . C57 . N6 . 102.1(3) yes
C57 . N5 . C58 . 111.7(3) yes
C57 . N5 . C60 . 129.6(3) yes
C58 . N5 . C60 . 118.5(3) yes
N5 . C58 . C59 . 106.8(3) yes
N5 . C58 . H581 . 126.600 no
C59 . C58 . H581 . 126.600 no
C58 . C59 . N6 . 107.1(3) yes
C58 . C59 . H591 . 126.467 no
N6 . C59 . H591 . 126.467 no
C57 . N6 . C59 . 112.3(3) yes
C57 . N6 . C69 . 128.8(3) yes
C59 . N6 . C69 . 118.9(3) yes
N5 . C60 . C61 . 118.9(3) yes
N5 . C60 . C65 . 118.6(3) yes
C61 . C60 . C65 . 122.0(3) yes
C60 . C61 . C62 . 117.6(4) yes
C60 . C61 . C66 . 122.8(3) yes
C62 . C61 . C66 . 119.6(3) yes
C61 . C62 . C63 . 122.0(4) yes
C61 . C62 . H621 . 118.997 no
C63 . C62 . H621 . 118.997 no
C62 . C63 . C64 . 118.6(4) yes
C62 . C63 . C67 . 121.2(4) yes
C64 . C63 . C67 . 120.2(4) yes
C63 . C64 . C65 . 121.9(4) yes
C63 . C64 . H641 . 119.059 no
C65 . C64 . H641 . 119.059 no
C60 . C65 . C64 . 117.7(4) yes
C60 . C65 . C68 . 123.6(3) yes
C64 . C65 . C68 . 118.6(4) yes
C61 . C66 . H661 . 109.467 no
C61 . C66 . H662 . 109.466 no
H661 . C66 . H662 . 109.475 no
C61 . C66 . H663 . 109.467 no
H661 . C66 . H663 . 109.476 no
H662 . C66 . H663 . 109.476 no
C63 . C67 . H671 . 109.466 no
C63 . C67 . H672 . 109.466 no
H671 . C67 . H672 . 109.476 no
C63 . C67 . H673 . 109.466 no
H671 . C67 . H673 . 109.476 no
H672 . C67 . H673 . 109.477 no
C65 . C68 . H681 . 109.467 no
C65 . C68 . H682 . 109.467 no
H681 . C68 . H682 . 109.476 no
C65 . C68 . H683 . 109.466 no
H681 . C68 . H683 . 109.475 no
H682 . C68 . H683 . 109.476 no
N6 . C69 . C70 . 118.0(3) yes
N6 . C69 . C74 . 119.1(3) yes
C70 . C69 . C74 . 122.5(4) yes
C69 . C70 . C71 . 117.8(4) yes
C69 . C70 . C75 . 121.3(4) yes
C71 . C70 . C75 . 120.9(4) yes
C70 . C71 . C72 . 121.7(4) yes
C70 . C71 . H711 . 119.151 no
C72 . C71 . H711 . 119.151 no
C71 . C72 . C73 . 118.8(4) yes
C71 . C72 . C76 . 121.2(4) yes
C73 . C72 . C76 . 120.0(4) yes
C72 . C73 . C74 . 121.2(4) yes
C72 . C73 . H731 . 119.415 no
C74 . C73 . H731 . 119.415 no
C69 . C74 . C73 . 118.0(4) yes
C69 . C74 . C77 . 121.0(3) yes
C73 . C74 . C77 . 120.9(4) yes
C70 . C75 . H751 . 109.466 no
C70 . C75 . H752 . 109.467 no
H751 . C75 . H752 . 109.475 no
C70 . C75 . H753 . 109.467 no
H751 . C75 . H753 . 109.476 no
H752 . C75 . H753 . 109.476 no
C72 . C76 . H761 . 109.466 no
C72 . C76 . H762 . 109.467 no
H761 . C76 . H762 . 109.477 no
C72 . C76 . H763 . 109.466 no
H761 . C76 . H763 . 109.476 no
H762 . C76 . H763 . 109.476 no
C74 . C77 . H771 . 109.466 no
C74 . C77 . H772 . 109.466 no
H771 . C77 . H772 . 109.475 no
C74 . C77 . H773 . 109.467 no
H771 . C77 . H773 . 109.476 no
H772 . C77 . H773 . 109.476 no
Fe3 . C78 . H7 . 110.3(15) no
Fe3 . C78 . H8 . 115.2(15) no
H7 . C78 . H8 . 105.6(17) no
Fe3 . C78 . H9 . 116.3(15) no
H7 . C78 . H9 . 105.5(17) no
H8 . C78 . H9 . 103.0(16) no
Fe3 . C79 . C80 . 70.1(2) yes
Fe3 . C79 . C83 . 71.1(2) yes
C80 . C79 . C83 . 108.3(4) yes
Fe3 . C79 . H791 . 124.521 no
C80 . C79 . H791 . 125.861 no
C83 . C79 . H791 . 125.861 no
Fe3 . C80 . C79 . 70.7(2) yes
Fe3 . C80 . C81 . 71.2(2) yes
C79 . C80 . C81 . 107.9(4) yes
Fe3 . C80 . H801 . 123.667 no
C79 . C80 . H801 . 126.049 no
C81 . C80 . H801 . 126.048 no
Fe3 . C81 . C80 . 70.0(2) yes
Fe3 . C81 . C82 . 70.5(2) yes
C80 . C81 . C82 . 108.9(4) yes
Fe3 . C81 . H811 . 125.544 no
C80 . C81 . H811 . 125.534 no
C82 . C81 . H811 . 125.534 no
Fe3 . C82 . C81 . 70.4(2) yes
Fe3 . C82 . C83 . 70.4(2) yes
C81 . C82 . C83 . 106.6(4) yes
Fe3 . C82 . H821 . 124.196 no
C81 . C82 . H821 . 126.706 no
C83 . C82 . H821 . 126.705 no
Fe3 . C83 . C79 . 70.2(2) yes
Fe3 . C83 . C82 . 70.2(2) yes
C79 . C83 . C82 . 108.3(4) yes
Fe3 . C83 . H831 . 125.324 no
C79 . C83 . H831 . 125.866 no
C82 . C83 . H831 . 125.866 no
Fe3 . C84 . O3 . 171.6(3) yes
C85 . Fe4 . C106 . 92.04(16) yes
C85 . Fe4 . C107 . 157.79(17) yes
C106 . Fe4 . C107 . 109.20(19) yes
C85 . Fe4 . C108 . 118.82(17) yes
C106 . Fe4 . C108 . 147.94(18) yes
C107 . Fe4 . C108 . 39.24(18) yes
C85 . Fe4 . C109 . 94.64(16) yes
C106 . Fe4 . C109 . 138.3(2) yes
C107 . Fe4 . C109 . 65.28(17) yes
C108 . Fe4 . C109 . 38.84(17) yes
C85 . Fe4 . C110 . 105.59(15) yes
C106 . Fe4 . C110 . 100.3(2) yes
C107 . Fe4 . C110 . 65.18(16) yes
C108 . Fe4 . C110 . 65.01(18) yes
C109 . Fe4 . C110 . 38.53(18) yes
C85 . Fe4 . C111 . 142.23(16) yes
C106 . Fe4 . C111 . 85.29(19) yes
C107 . Fe4 . C111 . 38.85(18) yes
C108 . Fe4 . C111 . 65.26(18) yes
C109 . Fe4 . C111 . 64.94(18) yes
C85 . Fe4 . C112 . 97.80(15) yes
C106 . Fe4 . C112 . 85.20(19) yes
C107 . Fe4 . C112 . 90.61(17) yes
C108 . Fe4 . C112 . 98.00(18) yes
C109 . Fe4 . C112 . 134.10(19) yes
C110 . Fe4 . C111 . 38.86(17) yes
C110 . Fe4 . C112 . 155.70(16) yes
C111 . Fe4 . C112 . 119.41(17) yes
Fe4 . C85 . N7 . 130.1(3) yes
Fe4 . C85 . N8 . 128.3(3) yes
N7 . C85 . N8 . 101.6(3) yes
C85 . N7 . C86 . 111.6(3) yes
C85 . N7 . C88 . 128.3(3) yes
C86 . N7 . C88 . 120.0(3) yes
N7 . C86 . C87 . 107.1(3) yes
N7 . C86 . H861 . 126.446 no
C87 . C86 . H861 . 126.445 no
C86 . C87 . N8 . 107.0(4) yes
C86 . C87 . H871 . 126.476 no
N8 . C87 . H871 . 126.475 no
C85 . N8 . C87 . 112.6(3) yes
C85 . N8 . C97 . 128.3(3) yes
C87 . N8 . C97 . 118.9(3) yes
N7 . C88 . C89 . 118.9(4) yes
N7 . C88 . C93 . 119.2(4) yes
C89 . C88 . C93 . 121.7(4) yes
C88 . C89 . C90 . 118.3(4) yes
C88 . C89 . C94 . 121.8(4) yes
C90 . C89 . C94 . 119.8(4) yes
C89 . C90 . C91 . 121.9(4) yes
C89 . C90 . H901 . 119.056 no
C91 . C90 . H901 . 119.056 no
C90 . C91 . C92 . 117.5(4) yes
C90 . C91 . C95 . 122.3(4) yes
C92 . C91 . C95 . 120.1(4) yes
C91 . C92 . C93 . 121.8(4) yes
C91 . C92 . H921 . 119.087 no
C93 . C92 . H921 . 119.087 no
C88 . C93 . C92 . 118.5(4) yes
C88 . C93 . C96 . 121.5(4) yes
C92 . C93 . C96 . 119.8(4) yes
C89 . C94 . H941 . 109.467 no
C89 . C94 . H942 . 109.466 no
H941 . C94 . H942 . 109.476 no
C89 . C94 . H943 . 109.467 no
H941 . C94 . H943 . 109.476 no
H942 . C94 . H943 . 109.476 no
C91 . C95 . H951 . 109.467 no
C91 . C95 . H952 . 109.467 no
H951 . C95 . H952 . 109.476 no
C91 . C95 . H953 . 109.467 no
H951 . C95 . H953 . 109.476 no
H952 . C95 . H953 . 109.476 no
C93 . C96 . H961 . 109.466 no
C93 . C96 . H962 . 109.467 no
H961 . C96 . H962 . 109.476 no
C93 . C96 . H963 . 109.466 no
H961 . C96 . H963 . 109.475 no
H962 . C96 . H963 . 109.476 no
N8 . C97 . C98 . 118.9(3) yes
N8 . C97 . C102 . 118.6(3) yes
C98 . C97 . C102 . 122.2(4) yes
C97 . C98 . C99 . 117.0(4) yes
C97 . C98 . C103 . 121.9(4) yes
C99 . C98 . C103 . 121.1(4) yes
C98 . C99 . C100 . 122.0(4) yes
C98 . C99 . H991 . 119.011 no
C100 . C99 . H991 . 119.012 no
C99 . C100 . C101 . 119.1(4) yes
C99 . C100 . C104 . 120.3(5) yes
C101 . C100 . C104 . 120.6(5) yes
C100 . C101 . C102 . 122.0(4) yes
C100 . C101 . H1011 . 119.018 no
C102 . C101 . H1011 . 119.018 no
C97 . C102 . C101 . 117.7(4) yes
C97 . C102 . C105 . 121.4(4) yes
C101 . C102 . C105 . 120.9(4) yes
C98 . C103 . H1031 . 109.467 no
C98 . C103 . H1032 . 109.467 no
H1031 . C103 . H1032 . 109.476 no
C98 . C103 . H1033 . 109.467 no
H1031 . C103 . H1033 . 109.475 no
H1032 . C103 . H1033 . 109.476 no
C100 . C104 . H1041 . 109.467 no
C100 . C104 . H1042 . 109.466 no
H1041 . C104 . H1042 . 109.475 no
C100 . C104 . H1043 . 109.467 no
H1041 . C104 . H1043 . 109.476 no
H1042 . C104 . H1043 . 109.476 no
C102 . C105 . H1051 . 109.467 no
C102 . C105 . H1052 . 109.467 no
H1051 . C105 . H1052 . 109.476 no
C102 . C105 . H1053 . 109.466 no
H1051 . C105 . H1053 . 109.476 no
H1052 . C105 . H1053 . 109.476 no
Fe4 . C106 . H10 . 112.0(15) no
Fe4 . C106 . H11 . 114.5(14) no
H10 . C106 . H11 . 107.0(16) no
Fe4 . C106 . H12 . 112.6(16) no
H10 . C106 . H12 . 104.6(17) no
H11 . C106 . H12 . 105.4(17) no
Fe4 . C107 . C108 . 71.5(2) yes
Fe4 . C107 . C111 . 71.0(2) yes
C108 . C107 . C111 . 108.3(4) yes
Fe4 . C107 . H1071 . 123.280 no
C108 . C107 . H1071 . 125.846 no
C111 . C107 . H1071 . 125.846 no
Fe4 . C108 . C107 . 69.3(2) yes
Fe4 . C108 . C109 . 70.8(2) yes
C107 . C108 . C109 . 107.2(4) yes
Fe4 . C108 . H1081 . 125.108 no
C107 . C108 . H1081 . 126.391 no
C109 . C108 . H1081 . 126.390 no
Fe4 . C109 . C108 . 70.3(2) yes
Fe4 . C109 . C110 . 70.5(2) yes
C108 . C109 . C110 . 108.2(4) yes
Fe4 . C109 . H1091 . 124.832 no
C108 . C109 . H1091 . 125.888 no
C110 . C109 . H1091 . 125.887 no
Fe4 . C110 . C109 . 70.9(2) yes
Fe4 . C110 . C111 . 69.8(2) yes
C109 . C110 . C111 . 108.0(4) yes
Fe4 . C110 . H1101 . 124.828 no
C109 . C110 . H1101 . 126.016 no
C111 . C110 . H1101 . 126.016 no
Fe4 . C111 . C107 . 70.1(2) yes
Fe4 . C111 . C110 . 71.3(2) yes
C107 . C111 . C110 . 108.3(4) yes
Fe4 . C111 . H1111 . 124.298 no
C107 . C111 . H1111 . 125.864 no
C110 . C111 . H1111 . 125.863 no
Fe4 . C112 . O4 . 170.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C1 . 1.939(4) yes
Fe1 . C22 . 2.039(4) yes
Fe1 . C23 . 2.103(4) yes
Fe1 . C24 . 2.122(4) yes
Fe1 . C25 . 2.138(4) yes
Fe1 . C26 . 2.134(4) yes
Fe1 . C27 . 2.110(4) yes
Fe1 . C28 . 1.724(4) yes
C1 . N1 . 1.376(5) yes
C1 . N2 . 1.376(4) yes
N1 . C2 . 1.393(5) yes
N1 . C4 . 1.439(5) yes
C2 . C3 . 1.330(6) yes
C2 . H21 . 1.000 no
C3 . N2 . 1.386(5) yes
C3 . H31 . 1.000 no
N2 . C13 . 1.454(5) yes
C4 . C5 . 1.396(6) yes
C4 . C9 . 1.393(5) yes
C5 . C6 . 1.395(6) yes
C5 . C10 . 1.517(6) yes
C6 . C7 . 1.371(6) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.388(6) yes
C7 . C11 . 1.523(6) yes
C8 . C9 . 1.397(6) yes
C8 . H81 . 1.000 no
C9 . C12 . 1.514(6) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . C14 . 1.387(5) yes
C13 . C18 . 1.397(5) yes
C14 . C15 . 1.391(6) yes
C14 . C19 . 1.524(6) yes
C15 . C16 . 1.389(6) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.381(6) yes
C16 . C20 . 1.511(6) yes
C17 . C18 . 1.389(6) yes
C17 . H171 . 1.000 no
C18 . C21 . 1.503(6) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H1 . 0.96(3) no
C22 . H2 . 0.96(3) no
C22 . H3 . 1.02(3) no
C23 . C24 . 1.418(6) yes
C23 . C27 . 1.391(7) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.407(6) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.419(7) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.425(6) yes
C26 . H261 . 1.000 no
C27 . H271 . 1.000 no
C28 . O1 . 1.166(4) yes
Fe2 . C29 . 1.942(3) yes
Fe2 . C50 . 2.036(4) yes
Fe2 . C51 . 2.111(4) yes
Fe2 . C52 . 2.113(4) yes
Fe2 . C53 . 2.132(4) yes
Fe2 . C54 . 2.140(4) yes
Fe2 . C55 . 2.116(4) yes
Fe2 . C56 . 1.727(4) yes
C29 . N3 . 1.387(4) yes
C29 . N4 . 1.373(5) yes
N3 . C30 . 1.385(5) yes
N3 . C32 . 1.441(4) yes
C30 . C31 . 1.333(6) yes
C30 . H301 . 1.000 no
C31 . N4 . 1.395(5) yes
C31 . H311 . 1.000 no
N4 . C41 . 1.439(5) yes
C32 . C33 . 1.398(5) yes
C32 . C37 . 1.406(5) yes
C33 . C34 . 1.380(5) yes
C33 . C38 . 1.506(6) yes
C34 . C35 . 1.372(6) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.392(6) yes
C35 . C39 . 1.524(6) yes
C36 . C37 . 1.380(6) yes
C36 . H361 . 1.000 no
C37 . C40 . 1.497(6) yes
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . C42 . 1.399(5) yes
C41 . C46 . 1.397(6) yes
C42 . C43 . 1.375(6) yes
C42 . C47 . 1.500(6) yes
C43 . C44 . 1.383(7) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.399(8) yes
C44 . C48 . 1.512(7) yes
C45 . C46 . 1.385(6) yes
C45 . H451 . 1.000 no
C46 . C49 . 1.501(6) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C49 . H493 . 1.000 no
C50 . H4 . 0.98(4) no
C50 . H5 . 0.93(4) no
C50 . H6 . 1.04(4) no
C51 . C52 . 1.416(7) yes
C51 . C55 . 1.402(7) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.401(7) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.413(7) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.422(6) yes
C54 . H541 . 1.000 no
C55 . H551 . 1.000 no
C56 . O2 . 1.163(5) yes
Fe3 . C57 . 1.954(3) yes
Fe3 . C78 . 2.020(4) yes
Fe3 . C79 . 2.116(4) yes
Fe3 . C80 . 2.108(4) yes
Fe3 . C81 . 2.124(4) yes
Fe3 . C82 . 2.126(4) yes
Fe3 . C83 . 2.128(4) yes
Fe3 . C84 . 1.731(4) yes
C57 . N5 . 1.376(4) yes
C57 . N6 . 1.375(4) yes
N5 . C58 . 1.396(4) yes
N5 . C60 . 1.450(4) yes
C58 . C59 . 1.330(5) yes
C58 . H581 . 1.000 no
C59 . N6 . 1.381(4) yes
C59 . H591 . 1.000 no
N6 . C69 . 1.446(5) yes
C60 . C61 . 1.396(5) yes
C60 . C65 . 1.391(5) yes
C61 . C62 . 1.389(6) yes
C61 . C66 . 1.514(6) yes
C62 . C63 . 1.379(6) yes
C62 . H621 . 1.000 no
C63 . C64 . 1.386(6) yes
C63 . C67 . 1.529(6) yes
C64 . C65 . 1.388(5) yes
C64 . H641 . 1.000 no
C65 . C68 . 1.515(6) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C66 . H663 . 1.000 no
C67 . H671 . 1.000 no
C67 . H672 . 1.000 no
C67 . H673 . 1.000 no
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C68 . H683 . 1.000 no
C69 . C70 . 1.393(5) yes
C69 . C74 . 1.381(5) yes
C70 . C71 . 1.386(6) yes
C70 . C75 . 1.518(6) yes
C71 . C72 . 1.389(7) yes
C71 . H711 . 1.000 no
C72 . C73 . 1.391(7) yes
C72 . C76 . 1.517(6) yes
C73 . C74 . 1.397(6) yes
C73 . H731 . 1.000 no
C74 . C77 . 1.504(6) yes
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C75 . H753 . 1.000 no
C76 . H761 . 1.000 no
C76 . H762 . 1.000 no
C76 . H763 . 1.000 no
C77 . H771 . 1.000 no
C77 . H772 . 1.000 no
C77 . H773 . 1.000 no
C78 . H7 . 0.97(3) no
C78 . H8 . 0.99(4) no
C78 . H9 . 0.92(3) no
C79 . C80 . 1.417(6) yes
C79 . C83 . 1.407(6) yes
C79 . H791 . 1.000 no
C80 . C81 . 1.406(7) yes
C80 . H801 . 1.000 no
C81 . C82 . 1.422(7) yes
C81 . H811 . 1.000 no
C82 . C83 . 1.434(6) yes
C82 . H821 . 1.000 no
C83 . H831 . 1.000 no
C84 . O3 . 1.160(5) yes
Fe4 . C85 . 1.945(3) yes
Fe4 . C106 . 2.039(4) yes
Fe4 . C107 . 2.096(4) yes
Fe4 . C108 . 2.125(4) yes
Fe4 . C109 . 2.131(4) yes
Fe4 . C110 . 2.126(4) yes
Fe4 . C111 . 2.107(4) yes
Fe4 . C112 . 1.729(4) yes
C85 . N7 . 1.382(4) yes
C85 . N8 . 1.379(5) yes
N7 . C86 . 1.395(5) yes
N7 . C88 . 1.438(5) yes
C86 . C87 . 1.324(6) yes
C86 . H861 . 1.000 no
C87 . N8 . 1.377(5) yes
C87 . H871 . 1.000 no
N8 . C97 . 1.440(5) yes
C88 . C89 . 1.379(6) yes
C88 . C93 . 1.388(6) yes
C89 . C90 . 1.396(5) yes
C89 . C94 . 1.514(6) yes
C90 . C91 . 1.388(6) yes
C90 . H901 . 1.000 no
C91 . C92 . 1.404(6) yes
C91 . C95 . 1.508(6) yes
C92 . C93 . 1.380(6) yes
C92 . H921 . 1.000 no
C93 . C96 . 1.516(6) yes
C94 . H941 . 1.000 no
C94 . H942 . 1.000 no
C94 . H943 . 1.000 no
C95 . H951 . 1.000 no
C95 . H952 . 1.000 no
C95 . H953 . 1.000 no
C96 . H961 . 1.000 no
C96 . H962 . 1.000 no
C96 . H963 . 1.000 no
C97 . C98 . 1.398(5) yes
C97 . C102 . 1.391(6) yes
C98 . C99 . 1.399(6) yes
C98 . C103 . 1.491(6) yes
C99 . C100 . 1.376(7) yes
C99 . H991 . 1.000 no
C100 . C101 . 1.369(7) yes
C100 . C104 . 1.523(6) yes
C101 . C102 . 1.391(6) yes
C101 . H1011 . 1.000 no
C102 . C105 . 1.512(6) yes
C103 . H1031 . 1.000 no
C103 . H1032 . 1.000 no
C103 . H1033 . 1.000 no
C104 . H1041 . 1.000 no
C104 . H1042 . 1.000 no
C104 . H1043 . 1.000 no
C105 . H1051 . 1.000 no
C105 . H1052 . 1.000 no
C105 . H1053 . 1.000 no
C106 . H10 . 1.00(3) no
C106 . H11 . 0.98(3) no
C106 . H12 . 0.97(4) no
C107 . C108 . 1.417(7) yes
C107 . C111 . 1.398(7) yes
C107 . H1071 . 1.000 no
C108 . C109 . 1.415(6) yes
C108 . H1081 . 1.000 no
C109 . C110 . 1.405(7) yes
C109 . H1091 . 1.000 no
C110 . C111 . 1.409(6) yes
C110 . H1101 . 1.000 no
C111 . H1111 . 1.000 no
C112 . O4 . 1.160(5) yes
